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Structures, stabilities, and electronic properties of fullerene C 36 with endohedral atomic Sc, Y, and La: A dispersion‐corrected DFT study
Author(s) -
Miralrio Alan,
Enrique Sansores Luis
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25335
Subject(s) - chemistry , aromaticity , fullerene , ionic bonding , endohedral fullerene , homo/lumo , computational chemistry , binding energy , crystallography , dispersion (optics) , covalent bond , atomic physics , ion , physics , molecule , organic chemistry , optics
The M@C 36 compounds form a family of small endohedral metallofullerenes. Recently, these have been detected as the smallest endohedral compounds formed with Sc, Y, and La. For the first time, these compounds are studied theoretically. Calculations obtained at the dispersion‐corrected DFT level PBE‐D3(BJ)/def2‐TZVP agree admirably with experimental results. The zero‐point energy corrected binding energies can explain the lower abundance of La@C 36 in comparison with Sc@C 36 and Y@C 36 . Their small HOMO‐LUMO gaps denote high reactivity. The bond between Y and Sc with the cage is mostly covalent. In contrast, La is located at the fullerene's center with an ionic interaction; all metals transferred charge to the cage. Furthermore, La@C 36 was found in doublet state and the others preferred the quartet state. To conclude, according to the analysis of aromaticity performed by the NICS(0) iso index, the insertion of none of these metals increase the aromaticity.